6Y7M

Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	107.905, 82.247, 53.131
Unit cell angles	90.00, 104.47, 90.00

Refinement procedure

Resolution	42.356 - 1.900
Rwork	0.206
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bx4
RMSD bond length	0.010
RMSD bond angle	1.822
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.670	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.048	0.639
Rmeas	0.056	0.742
Rpim	0.028	0.372
Number of reflections	35225	5113
<I/σ(I)>	12.8	2.2
Completeness [%]	99.4	99.1
Redundancy	3.9	3.8
CC(1/2)	0.998	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 MES, 6% PEG 6,000, pH 6.0